Comparison of Cu3, Cu5, and Cu7 clusters as potential antioxidants: A theoretical quest.
J Mol Model
; 30(5): 132, 2024 Apr 16.
Article
em En
| MEDLINE
| ID: mdl-38625549
ABSTRACT
CONTEXT Herein, we compare and contrast the dual roles of Cun clusters (n = 3, 5, and 7 atoms) in scavenging or generating RO⢠free radicals from ROH at the theoretical levels (where R = H, methyl, ethyl, n-propyl, i-propyl, n-butyl, t-butyl, and phenyl). This investigation is performed in water media to mimic the actual environment in the biological system. In the presence of the Cun clusters, bond dissociation energy (BDE) of RO-H and R-OH is reduced. This is clear evidence for the increased possibility of both the RO-H and R-OH bonds breakage and scavenging of RO⢠radicals. The nature of anchoring bonds responsible for the interaction of Cun clusters with ROH and RO⢠are interpreted using the quantum theory of atoms in molecules (QTAIM) and the natural bond orbital (NBO) analysis. The DFT results indicate that the Oâ¢â
â
â
â¢Cu bond is stronger and has more covalent character in ROâ¢â
â
â
â¢Cun radical complexes than in ROHâ
â
â
â¢Cun. Therefore, the interactions of Cun clusters with RO⢠radicals (antioxidant) are more pronounced than their interactions with ROH non-radicals (pro-oxidant). METHODS:
The GAMESS software package was utilized in this paper. The B3LYP and M06 functions with the 6-311 + + G(d,p), and LANL2DZ/SDD basis sets was used to perform the important geometrical parameters of ROâ¢â â â â¢Cun and ROHâ â â â¢Cun, binding energy (Eb), and bond dissociation energy (BDE).
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Mol Model
Assunto da revista:
BIOLOGIA MOLECULAR
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Irã